NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420423 |
2eki   |
10273 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eki
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.003
_Stereo_assign_list.Total_e_high_states 295.814
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 8 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 10 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 11 LEU QB 56 no 100.0 100.0 1.548 1.548 0.000 8 0 no 0.003 0 0
1 11 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.008 0 0
1 13 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.005 0 0
1 14 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 15 TYR QB 26 no 100.0 100.0 0.581 0.582 0.000 17 8 no 0.018 0 0
1 17 LYS QB 20 no 100.0 100.0 2.493 2.493 0.000 18 5 no 0.005 0 0
1 17 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.027 0 0
1 18 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 14 no 100.0 100.0 1.619 1.619 0.000 22 6 no 0.043 0 0
1 19 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 22 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 22 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 23 PRO QB 23 no 100.0 100.0 2.437 2.437 0.000 18 9 no 0.003 0 0
1 23 PRO QD 12 no 100.0 100.0 1.854 1.854 0.000 24 8 no 0.020 0 0
1 23 PRO QG 25 no 100.0 100.0 1.868 1.868 0.000 17 7 no 0.027 0 0
1 24 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 TYR QB 63 no 100.0 100.0 0.851 0.851 0.000 7 0 no 0.001 0 0
1 27 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 28 PRO QB 35 no 100.0 100.0 2.349 2.350 0.000 12 0 no 0.020 0 0
1 28 PRO QD 55 no 100.0 100.0 1.124 1.124 0.000 8 0 no 0.016 0 0
1 29 VAL QG 8 no 100.0 100.0 22.341 22.341 0.000 29 7 no 0.042 0 0
1 30 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0
1 31 LEU QB 49 no 100.0 100.0 1.543 1.543 0.000 10 4 no 0.000 0 0
1 31 LEU QD 7 no 100.0 100.0 21.690 21.690 0.000 36 17 no 0.004 0 0
1 32 PRO QB 62 no 100.0 100.0 0.506 0.506 0.000 7 0 no 0.000 0 0
1 32 PRO QG 64 no 100.0 100.0 1.584 1.584 0.000 7 3 no 0.000 0 0
1 33 TYR QB 16 no 100.0 100.0 1.688 1.688 0.000 21 6 no 0.003 0 0
1 34 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 34 no 100.0 100.0 1.239 1.240 0.000 13 2 no 0.041 0 0
1 35 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 38 VAL QG 6 no 100.0 100.0 26.638 26.638 0.000 36 6 no 0.001 0 0
1 39 GLU QB 37 no 100.0 100.0 1.604 1.604 0.000 12 2 no 0.001 0 0
1 39 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 40 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 41 PHE QB 32 no 100.0 100.0 1.399 1.399 0.000 14 6 no 0.003 0 0
1 42 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.017 0 0
1 43 MET QB 54 no 100.0 100.0 2.959 2.959 0.000 8 0 no 0.002 0 0
1 44 LYS QB 27 no 100.0 100.0 1.429 1.429 0.000 16 5 no 0.000 0 0
1 44 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 45 ILE QG 52 no 100.0 100.0 3.226 3.226 0.000 9 0 no 0.004 0 0
1 46 HIS QB 22 no 100.0 100.0 4.251 4.251 0.000 18 8 no 0.013 0 0
1 48 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QD 111 no 90.0 100.0 0.742 0.742 0.000 1 0 no 0.004 0 0
1 49 LEU QB 18 no 100.0 100.0 2.287 2.287 0.000 19 9 no 0.000 0 0
1 49 LEU QD 2 no 100.0 100.0 32.325 32.325 0.000 43 14 no 0.006 0 0
1 51 LYS QB 36 no 100.0 100.0 0.782 0.782 0.000 12 1 no 0.003 0 0
1 51 LYS QG 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.111 0 0
1 52 GLU QB 33 no 100.0 100.0 0.908 0.908 0.000 13 2 no 0.004 0 0
1 52 GLU QG 29 no 100.0 100.0 3.666 3.666 0.000 15 3 no 0.002 0 0
1 53 PHE QB 19 no 100.0 100.0 1.003 1.003 0.000 18 0 no 0.001 0 0
1 54 LYS QB 11 no 100.0 100.0 4.816 4.816 0.000 26 7 no 0.000 0 0
1 54 LYS QD 38 no 100.0 100.0 0.943 0.943 0.000 12 3 no 0.003 0 0
1 54 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QG 44 no 100.0 100.0 0.721 0.721 0.000 11 1 no 0.000 0 0
1 55 TYR QB 15 no 100.0 100.0 1.416 1.416 0.000 21 6 no 0.021 0 0
1 57 LEU QB 17 no 100.0 100.0 1.453 1.453 0.000 20 6 no 0.022 0 0
1 57 LEU QD 9 no 100.0 100.0 20.909 20.909 0.000 27 6 no 0.001 0 0
1 58 VAL QG 13 no 100.0 100.0 10.436 10.436 0.000 22 4 no 0.004 0 0
1 59 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 63 VAL QG 4 no 100.0 100.0 11.029 11.029 0.000 37 10 no 0.016 0 0
1 64 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 65 HIS QB 58 no 100.0 100.0 1.975 1.975 0.000 8 1 no 0.021 0 0
1 66 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 PRO QD 81 no 100.0 100.0 1.508 1.508 0.000 4 0 no 0.003 0 0
1 67 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QB 41 no 100.0 100.0 3.111 3.111 0.000 12 7 no 0.010 0 0
1 68 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 69 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 69 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 69 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 70 VAL QG 1 no 100.0 100.0 41.144 41.144 0.000 47 18 no 0.004 0 0
1 71 GLY QA 43 no 100.0 100.0 0.235 0.235 0.000 11 0 no 0.005 0 0
1 72 LYS QB 24 no 100.0 100.0 2.233 2.233 0.000 17 2 no 0.005 0 0
1 72 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 72 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 74 HIS QB 21 no 100.0 100.0 1.052 1.052 0.000 18 6 no 0.002 0 0
1 76 LEU QB 31 no 100.0 100.0 1.721 1.721 0.000 14 4 no 0.000 0 0
1 76 LEU QD 3 no 100.0 100.0 21.597 21.597 0.000 41 9 no 0.002 0 0
1 77 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 77 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 79 GLU QB 75 no 100.0 100.0 1.935 1.935 0.000 5 0 no 0.000 0 0
1 79 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 80 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 81 VAL QG 5 no 100.0 100.0 15.496 15.496 0.000 37 13 no 0.004 0 0
1 82 ILE QG 28 no 100.0 100.0 1.054 1.054 0.000 15 0 no 0.000 0 0
1 83 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 LYS QB 57 no 100.0 100.0 0.494 0.494 0.000 8 1 no 0.000 0 0
1 86 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 86 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 87 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 87 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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